methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate

C19H18Cl2N2O4 — CID 10884071

IUPACmethyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C19H18Cl2N2O4/c1-26-18(24)16-9-15(17-13(21)7-12(20)8-14(17)22-16)23-19(25)27-10-11-5-3-2-4-6-11/h2-8,15-16,22H,9-10H2,1H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyWZWXCDJRTNNSLM-HOTGVXAUSA-N
MW409.27 g/mol
LogP4.32
Rot. Bonds4

About methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate

methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 10884071) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID10884071
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Namemethyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C19H18Cl2N2O4/c1-26-18(24)16-9-15(17-13(21)7-12(20)8-14(17)22-16)23-19(25)27-10-11-5-3-2-4-6-11/h2-8,15-16,22H,9-10H2,1H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyWZWXCDJRTNNSLM-HOTGVXAUSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 19747485
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
CID 15168461
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 67856757
(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652975
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 69345849
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 10884071) is methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is WZWXCDJRTNNSLM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-26-18(24)16-9-15(17-13(21)7-12(20)8-14(17)22-16)23-19(25)27-10-11-5-3-2-4-6-11/h2-8,15-16,22H,9-10H2,1H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate?
methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 409.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 10884071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).